Search results for "Partition coefficient"
showing 10 items of 146 documents
Biopartitioning micellar chromatoraphy to predict blood to lung, blood to liver, blood to fat and blood to skin partition coefficients of drugs
2009
[EN] Biopartitioning micellar chromatography (BMC), a mode of micellar liquid chromatography that uses micellar mobile phases of Brij35 in adequate experimental conditions, has demonstrated to be useful in mimicking the drug partitioning process into biological systems. In this paper, the usefulness of BMC for predicting the partition coefficients from blood to lung, blood to liver. blood to fat and blood to skin is demonstrated. PLS2 and multiple linear regression (MLR) models based on BMC retention data are proposed and compared with other ones reported in bibliography. The proposed models present better or similar descriptive and predictive capability. (C) 2008 Elsevier B.V. All rights r…
Determination of the hydrophobicity of organic compounds measured as logPo/w through a new chromatographic method
2009
A new chromatographic method to determine the octanol-water partition coefficient (logP(o/w)) of organic substances is proposed in this paper. This method is based on a previously reported model that relates the retention factor in reversed-phase liquid chromatography with solute (p), mobile phase (P(m)(N)) and stationary phase (P(s)(N)) polarity parameters: logk=(logk)(0)+p(P(m)(N)-P(s)(N)). P(m)(N) values are calculated through expressions that depend only on the organic solvent fraction in the mobile phase. (logk)(0) and P(s)(N) parameters are characteristic of the chromatographic system and are determined from the retention of a selected set of 12 compounds. Then, the p value of a solut…
QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices
2014
The high-performance liquid-chromatographic retentions of red-wine pesticide residues are modeled by structure-property relationships. The effect of different types of features is analyzed: geometric, lipophilic, etc. The properties are fractal dimensions, partition coefficient, etc., in linear and nonlinear correlation models. Biological plastic evolution is an evolutionary perspective conjugating the effect of acquired characters and relations that emerge among the principles of evolutionary indeterminacy, morphological determination and natural selection. It is applied to design the co-ordination index that is used to characterize pesticide retentions. The parameters used to calculate th…
Multi-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues
2008
Abstract Chemometrics, that based prediction on the probability of chemical distribution to different systems, is highly important for physicochemical, environmental, and life sciences. However, the amount of information is huge and difficult to analyze. A multi-system partition Complex Network (MSP-CN) may be very useful in this sense. We define MSP-CNs as large graphs composed by nodes (chemicals) interconnected by arcs if a pair of chemicals have similar partition in a given system. Experimental quantification of partition in many systems is expensive, so we can use a Quantitative Structure–Partition Relationship (QSPR) model. Unfortunately, with classic QSPR we need to use one model for…
Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species:
2005
Abstract To date, molecular descriptors do not commonly account for important information beyond chemical structure. The present work, attempts to extend, in this sense, the stochastic molecular descriptors (Gonzalez-Diaz, H. et al., J. Mol. Mod. 2002, 8, 237), incorporating information about the specific biphasic partition system, the biological species, and chemical structure inside the molecular descriptors. Consequently, MARCH-INSIDE molecular descriptors may be identified with time-dependent thermodynamic parameters (entropy and mean free energy) of partition process. A classification function was developed to classify data of 423 drugs and up to 14 different partition systems at the s…
Modeling the chiral resolution ability of highly sulfated β-cyclodextrin for basic compounds in electrokinetic chromatography
2013
Abstract Despite the fact that extensive research in the field of enantioseparations by capillary electrophoresis has been carried out, it is difficult to predict whether a concrete chiral selector would be useful for the separation of a racemic compound. Hence, several experimental effort is necessary to test the abilities of individual chiral selectors, usually by trial and error procedures. Thus, the enantioseparation of a new racemate becomes a time- and money-consuming task. In this work, the ability of highly sulfated β-cyclodextrin (HS-β-CD) as chiral selector in electrokinetic chromatography (EKC) is modeled for the first time, using exclusively directly-available structural data of…
Low-pressure synthesis and Bridgman growth of Hg1−xMnxTe
1999
To reduce Hg high pressure related to the high-temperature synthesis reaction between the components in elemental form, Hg 1-x Mn x Te bulk crystals were produced by a two-step procedure including (I) the alloy synthesis using HgTe crystals grown by the cold travelling heater method and elemental Mn and Te to complete the desired composition, followed by (II) the Bridgman growth. The growth was carried out at temperature in the range of 700-850°C and rate of 1 mm/h. The Hg 1-x Mn x Te crystals have been characterised by X-ray diffractometry, energy dispersive X-ray analysis, Fourier transformed infrared spectroscopy and Hall effect techniques. Although the distribution coefficient of Mn was…
ESR study of the liposome membrane physical parameters in the heating-cooling cycles.
1998
Abstract Changes of dynamic and structural parameters of egg yolk lecithin (EYL) liposome membranes in the heating-cooling cycles have been studied using the E S R spin probe method. The investigations were conducted in the range of temperatures from -18 °C to +60 °C. It has been found that in the range of temperatures -15 °C to +45 °C in both the heating and the cooling run the spectroscopic parameters changed practically along the same curve (reversible changes). However, after exceeding this range of temperatures one of the parameters (partition coefficient of the spin probe 2,2,6,6 -tetramethylpiperidine -1-oxyl; TEMPO) changed along a closed curve, showing the phenomenon of thermal h…
Retention effect of human saliva on aroma release and respective contribution of salivary mucin and alpha-amylase
2014
International audience; As great differences were observed in the amount of alpha-amylase in human saliva, there is a need to better understand the effect of this protein alone or in mixture with mucin on aroma compound partitioning. We report. the respective role of mucin and alpha-amylase on the air/liquid partition coefficients of two series of 5 methylketones and 5 ethyl-esters. We confirm that mucin affects the release of aroma compounds and, for the first time, we demonstrate the ability of alpha-amylase to decrease the release of aroma compounds. For both proteins, we report the involvement of hydrophobic effects. Interestingly, no cumulative effect was observed when both proteins we…
Role of Wood Macromolecules on Selective Sorption of Phenolic Compounds by Wood
2008
Wood is a complex structure of various macromolecules, mainly cellulose, hemicellulose, and lignin. Although the sorption process of some organic compounds by wood has been elucidated, the relative contribution of its different fractions in the sorption mechanism is not clearly determined. Certain works predict the amount of organic compounds sorbed on wood as a direct relationship to its lignin fraction. All wood macromolecules, however, seem to have the capacity to sorb organic compounds. Sorption of phenolic compounds on individual wood macromolecules has been studied and compared to that on wood. Wood-water partition coefficients ( K wood) for phenolic volatiles and their sorption rates…